ChemSpider 2D Image | 2-chloro-4'-bromoacetophenone | C8H6BrClO

2-chloro-4'-bromoacetophenone

  • Molecular FormulaC8H6BrClO
  • Average mass233.490 Da
  • Monoisotopic mass231.929047 Da
  • ChemSpider ID70274

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Bromophenyl)-2-chloroethanone [ACD/IUPAC Name]
1-(4-Bromo-phenyl)-2-chloro-ethanone
1-(4-Bromophényl)-2-chloroéthanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-2-chlorethanon [German] [ACD/IUPAC Name]
224-134-6 [EINECS]
2-chloro-4'-bromoacetophenone
4209-02-3 [RN]
4'-Bromo-2-chloroacetophenone
Ethanone, 1-(4-bromophenyl)-2-chloro- [ACD/Index Name]
MFCD00095178 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03.02.4209 [DBID]
4209/2/3 0:00:00 [DBID]
NCIOpen2_005960 [DBID]
NSC 94761 [DBID]
NSC94761 [DBID]
PubChem Substance ID 24859066 [DBID]
ZINC01609916 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 306.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 139.3±22.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.93
    ACD/KOC (pH 5.5): 705.36
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.93
    ACD/KOC (pH 7.4): 705.36
    Polar Surface Area: 17 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 148.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)
    Subcooled liquid VP: 0.00421 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  114.3
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  637.01 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-006  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.354E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -4.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4215
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.1668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0738
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.561 Pa (0.00421 mm Hg)
  Log Koa (Koawin est  ): 7.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-006 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3851 E-12 cm3/molecule-sec
      Half-Life =     7.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.630 (BCF = 4.261)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      649.8  hours   (27.08 days)
    Half-Life from Model Lake :       7217  hours   (300.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            185          1000       
   Water     19.3            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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